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1,4-Bis(2-Phenylethynyl)Benzene
CAS: 1849-27-0 | C22H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1849-27-0
Molecular Formula:
C22H14
Molecular Mass:
278.35 g/mol
Names and Synonyms:
1,4-Bis(2-Phenylethynyl)Benzene
Benzene, 1,4-bis(2-phenylethynyl)-
Benzene, p-bis(phenylethynyl)-
Benzene, 1,4-bis(phenylethynyl)-
1,4-Bis(2-phenylethynyl)benzene
p-Bis(phenylethynyl)benzene
1,4-Bis(phenylethynyl)benzene
1,4-Di(phenylethynyl)benzene
Identifiers:
SMILES:
C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1
InChI:
InChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
Key Properties
Melting Point
184-186 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.35400000000004 g/mol | RDKit | |
| 278.109550448 g/mol | RDKit | |
| Canonical SMILES | C(#CC1=CC=C(C#CC=2C=CC=CC2)C=C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H | CAS Common Chemistry |
| InChI Key | InChIKey=FPVSTPLZJLYNMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | 1,4-Bis(2-phenylethynyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.486200000000003 | RDKit |
| Molar Refractivity | 91.28600000000002 | RDKit |
